MMsINC Database Search


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MMsINC code: MMs02269537

Type: Neutral
Formula: C₁₅H₁₉NO₂

SMILES:

O(C(=O)Cc1c2c([nH]c1)cccc2)CCCCC

InChI:

InChI=1/C15H19NO2/c1-2-3-6-9-18-15(17)10-12-11-16-14-8-5-4-7-13(12)14/h4-5,7-8,11,16H,2-3,6,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1627 kcal/mol

Physical Properties
Molecular Weight: 245.322 g/mol	logS: -3.6774	SlogP: 3.44377	Reactive groups: 1

Topological Properties
Globularity: 0.042491	Sterimol/B1: 2.35205	Sterimol/B2: 4.11772	Sterimol/B3: 4.23676
Sterimol/B4: 5.27215	Sterimol/L: 17.3422

Surface and Volume Properties
Accessible surface: 527.438	Positive charged surface: 360.89	Negative charged surface: 163.484	Volume: 257
Hydrophobic surface: 423.859	Hydrophilic surface: 103.579

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.